3,4-Dichlorophenol

Base Information

• Chemical Name: 3,4-Dichlorophenol
• CAS No.: 95-77-2
• Molecular Formula: C6H4 Cl2 O
• Molecular Weight: 163.003
• Hs Code.: 29081000
• European Community (EC) Number: 202-450-5
• NSC Number: 60648
• UN Number: 2020
• UNII: 070FTM6DVF
• DSSTox Substance ID: DTXSID7025005
• Nikkaji Number: J3.571H
• Wikidata: Q27115989
• ChEMBL ID: CHEMBL1549385
• Mol file: 95-77-2.mol

Synonyms:3,4-dichlorophenol

Chemical Property of 3,4-Dichlorophenol

Chemical Property:

• Appearance/Colour: light yellow to brown crystals
• Vapor Pressure: 0.0167mmHg at 25°C
• Melting Point: 65-68 ºC
• Refractive Index: 1.593
• Boiling Point: 247.1 °C at 760 mmHg
• PKA: pK1:8.630 (25°C)
• Flash Point: 109.1 °C
• PSA: 20.23000
• Density: 1.458 g/cm³
• LogP: 2.69900
• Storage Temp.: 0-6°C
• Solubility.: 9260mg/l (experimental)
• Water Solubility.: <0.1 g/100 mL at 20℃
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 161.9639201
• Heavy Atom Count: 9
• Complexity: 97.1
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

3,4-Dichlorophenol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,Xi
• Statements: 22-36/38
• Safety Statements: 26-28-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Chlorophenols
• Canonical SMILES: C1=CC(=C(C=C1O)Cl)Cl
• Uses: 3,4-Dichlorophenol (3,4-DCP) is used in the synthesis of (Z)-5-arylmethylidene rhodanines as anti-methicillin-resistant Staphylococcus aureus (MRSA) agent. It can also be used in the preparation of 2-(3,4-dichlorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide for the treatment of inflammatory pain.

Technology Process of 3,4-Dichlorophenol

There total 35 articles about 3,4-Dichlorophenol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

1-(2-fluoro-pyridin-3-yl)-2-(3,4-dichloro-phenoxy)-ethanone (1095223-19-0) → 3,4-dichlorophenol (95-77-2)

Guidance literature:

1-(2-fluoro-pyridin-3-yl)-2-(3,4-dichloro-phenoxy)-ethanone; With hydrazine; In water; isopropyl alcohol; at 80 ℃; for 15h;

With water; In ethyl acetate; isopropyl alcohol;

DOI:10.1021/jo802363q

Reference yield: 90.0%

1,2-dichloro-benzene (95-50-1) → 3,4-dichlorophenol (95-77-2) + 2,3-dichlorophenol (576-24-9)

Guidance literature:

With wild-type cytochrome P_450cam; In ethanol; at 30 ℃; for 0.0333333h; pH=7.4; Further Variations:; Reagents; Enzyme kinetics;

DOI:10.1039/a909536e

Reference yield: 83.0%

[2-(3,4-dichlorophenoxy)ethyl]trimethylsilane (1338215-36-3) → 3,4-dichlorophenol (95-77-2)

Guidance literature:

[2-(3,4-dichlorophenoxy)ethyl]trimethylsilane; With cesium fluoride; In N,N-dimethyl-formamide; at 60 ℃; for 1h; Inert atmosphere;

With water; In N,N-dimethyl-formamide; Inert atmosphere;

DOI:10.1016/j.tetlet.2011.08.023

upstream raw materials:

3,4-dichlorofluorobenzene

sodium methylate

3-chloro-4-nitrosophenol

3,4-dichloroiodobenzene

Downstream raw materials:

4,4',5,5'-tetrachloro-2,2'-methylenebisphenol

3,4-dichloro-2,6-bis-hydroxymethyl-phenol

2-(3,4-dichlorophenoxy)acetamide

4-(3,4-Dichlorphenoxy)-anisol

Refernces

• 1、 -. "A dichlorophenol synthesis method (by machine translation)". . . Retrieved 2019/06/05.
• 2、 Khenkin, Alexander M.,Somekh, Miriam,Carmieli, Raanan,Neumann, Ronny. "Electrochemical Hydroxylation of Arenes Catalyzed by a Keggin Polyoxometalate with a Cobalt(IV) Heteroatom". supporting information. p. 5403 - 5407. Retrieved 2018/04/19.